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24 Jun
2008
24 Jun
'08
11:32 a.m.
Hi all !! What is the NCS restrain energy used by default in phenix... like CNS can we restarain 100kcal/mol.... Thanks regards John
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24 Jun
24 Jun
8:47 p.m.
Hi John,
What is the NCS restrain energy used by default in phenix... like CNS can we restarain 100kcal/mol....
The corresponding input parameters for phenix.refine are: restraint_group { reference = None selection = None coordinate_sigma = 0.05 b_factor_weight = 10 } I.e. we don't have a parameterization in terms of kcal/mol. The coordinate_sigma is in A. The b_factor_weight is phenix.refine-specific. 10 was found to produce reasonable results for some test cases. It may be worth experimenting with other values. Ralf
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john kryst
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Ralf W. Grosse-Kunstleve